CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-347.682725
Energy at 298.15K	-347.696010
HF Energy	-347.682725
Nuclear repulsion energy	412.188329

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	3058	24.45
2	A'	3359	3033	12.69
3	A'	3343	3018	11.33
4	A'	3253	2938	55.03
5	A'	3188	2878	54.34
6	A'	3183	2874	52.09
7	A'	3177	2869	10.58
8	A'	1810	1634	7.24
9	A'	1679	1516	16.90
10	A'	1669	1507	9.00
11	A'	1655	1494	0.95
12	A'	1651	1491	0.40
13	A'	1578	1425	3.55
14	A'	1526	1378	0.78
15	A'	1465	1322	0.56
16	A'	1341	1210	0.01
17	A'	1326	1197	0.22
18	A'	1228	1108	9.29
19	A'	1178	1064	0.10
20	A'	1146	1034	2.55
21	A'	1121	1012	0.51
22	A'	1111	1003	0.02
23	A'	1078	973	1.52
24	A'	976	881	0.18
25	A'	906	818	11.15
26	A'	856	773	43.52
27	A'	804	726	42.30
28	A'	663	599	5.53
29	A'	567	512	9.80
30	A'	339	306	0.05
31	A'	311	281	0.75
32	A'	116	104	0.41
33	A"	3370	3043	53.96
34	A"	3344	3020	5.35
35	A"	3253	2937	91.73
36	A"	3228	2914	6.26
37	A"	3206	2895	0.56
38	A"	1784	1611	2.27
39	A"	1657	1496	6.91
40	A"	1632	1473	9.88
41	A"	1514	1367	0.46
42	A"	1453	1312	0.28
43	A"	1405	1268	0.09
44	A"	1364	1232	0.10
45	A"	1289	1164	0.02
46	A"	1229	1110	4.01
47	A"	1170	1056	0.86
48	A"	1145	1034	0.01
49	A"	988	892	0.04
50	A"	974	880	0.65
51	A"	821	742	1.46
52	A"	705	636	0.03
53	A"	468	422	0.00
54	A"	377	340	0.13
55	A"	249	225	0.00
56	A"	91	82	0.00
57	A"	42	38	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43871.4 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 39611.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G

A	B	C
0.14765	0.02845	0.02548

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.387	-0.750	1.196
C2	0.387	-2.138	1.199
C3	0.386	-2.837	0.000
C4	0.387	-2.138	-1.199
C5	0.387	-0.750	-1.196
C6	0.384	-0.035	0.000
C7	0.349	1.478	0.000
C8	-1.082	2.047	0.000
C9	-1.107	3.577	0.000
H10	0.392	-0.218	2.130
H11	0.390	-2.669	2.131
H12	0.388	-3.910	0.000
H13	0.390	-2.669	-2.131
H14	0.392	-0.218	-2.130
H15	0.879	1.854	0.870
H16	0.879	1.854	-0.870
H17	-1.614	1.671	-0.869
H18	-1.614	1.671	0.869
H19	-2.125	3.952	0.000
H20	-0.608	3.978	0.876
H21	-0.608	3.978	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.3878	2.4057	2.7679	2.3922	1.3933	2.5287	3.3775	4.7314	1.0745	2.1349	3.3790	3.8411	3.3681	2.6695	3.3600	3.7583	3.1570	5.4633	4.8417	5.2569
C2	1.3878		1.3879	2.3974	2.7679	2.4200	3.8091	4.5937	6.0273	2.1335	1.0733	2.1397	3.3720	3.8423	4.0348	4.5224	4.7727	4.3142	6.6956	6.2042	6.5340
C3	2.4057	1.3879		1.3879	2.4057	2.8018	4.3151	5.0996	6.5859	3.3757	2.1378	1.0729	2.1378	3.3757	4.7961	4.7961	5.0072	5.0072	7.2387	6.9426	6.9426
C4	2.7679	2.3974	1.3879		1.3878	2.4200	3.8091	4.5937	6.0273	3.8423	3.3720	2.1397	1.0733	2.1335	4.5224	4.0348	4.3142	4.7727	6.6956	6.5340	6.2042
C5	2.3922	2.7679	2.4057	1.3878		1.3933	2.5287	3.3775	4.7314	3.3681	3.8411	3.3790	2.1349	1.0745	3.3600	2.6695	3.1570	3.7583	5.4633	5.2569	4.8417
C6	1.3933	2.4200	2.8018	2.4200	1.3933		1.5135	2.5462	3.9082	2.1376	3.3881	3.8747	3.3881	2.1376	2.1378	2.1378	2.7669	2.7669	4.7111	4.2257	4.2257
C7	2.5287	3.8091	4.3151	3.8091	2.5287	1.5135		1.5394	2.5549	2.7227	4.6627	5.3879	4.6627	2.7227	1.0862	1.0862	2.1548	2.1548	3.4986	2.8165	2.8165
C8	3.3775	4.5937	5.0996	4.5937	3.3775	2.5462	1.5394		1.5308	3.4405	5.3803	6.1354	5.3803	3.4405	2.1542	2.1542	1.0861	1.0861	2.1723	2.1731	2.1731
C9	4.7314	6.0273	6.5859	6.0273	4.7314	3.9082	2.5549	1.5308		4.6030	6.7677	7.6351	6.7677	4.6030	2.7704	2.7704	2.1558	2.1558	1.0843	1.0854	1.0854
H10	1.0745	2.1335	3.3757	3.8423	3.3681	2.1376	2.7227	3.4405	4.6030		2.4511	4.2623	4.9156	4.2595	2.4729	3.6780	4.0722	3.0297	5.3162	4.4918	5.2575
H11	2.1349	1.0733	2.1378	3.3720	3.8411	3.3881	4.6627	5.3803	6.7677	2.4511		2.4661	4.2623	4.9156	4.7205	5.4498	5.6436	4.9439	7.3967	6.8377	7.3637
H12	3.3790	2.1397	1.0729	2.1397	3.3790	3.8747	5.3879	6.1354	7.6351	4.2623	2.4661		2.4661	4.2623	5.8495	5.8495	5.9921	5.9921	8.2541	7.9987	7.9987
H13	3.8411	3.3720	2.1378	1.0733	2.1349	3.3881	4.6627	5.3803	6.7677	4.9156	4.2623	2.4661		2.4511	5.4498	4.7205	4.9439	5.6436	7.3967	7.3637	6.8377
H14	3.3681	3.8423	3.3757	2.1335	1.0745	2.1376	2.7227	3.4405	4.6030	4.2595	4.9156	4.2623	2.4511		3.6780	2.4729	3.0297	4.0722	5.3162	5.2575	4.4918
H15	2.6695	4.0348	4.7961	4.5224	3.3600	2.1378	1.0862	2.1542	2.7704	2.4729	4.7205	5.8495	5.4498	3.6780		1.7402	3.0452	2.4998	3.7664	2.5931	3.1264
H16	3.3600	4.5224	4.7961	4.0348	2.6695	2.1378	1.0862	2.1542	2.7704	3.6780	5.4498	5.8495	4.7205	2.4729	1.7402		2.4998	3.0452	3.7664	3.1264	2.5931
H17	3.7583	4.7727	5.0072	4.3142	3.1570	2.7669	2.1548	1.0861	2.1558	4.0722	5.6436	5.9921	4.9439	3.0297	3.0452	2.4998		1.7381	2.4946	3.0631	2.5172
H18	3.1570	4.3142	5.0072	4.7727	3.7583	2.7669	2.1548	1.0861	2.1558	3.0297	4.9439	5.9921	5.6436	4.0722	2.4998	3.0452	1.7381		2.4946	2.5172	3.0631
H19	5.4633	6.6956	7.2387	6.6956	5.4633	4.7111	3.4986	2.1723	1.0843	5.3162	7.3967	8.2541	7.3967	5.3162	3.7664	3.7664	2.4946	2.4946		1.7521	1.7521
H20	4.8417	6.2042	6.9426	6.5340	5.2569	4.2257	2.8165	2.1731	1.0854	4.4918	6.8377	7.9987	7.3637	5.2575	2.5931	3.1264	3.0631	2.5172	1.7521		1.7526
H21	5.2569	6.5340	6.9426	6.2042	4.8417	4.2257	2.8165	2.1731	1.0854	5.2575	7.3637	7.9987	6.8377	4.4918	3.1264	2.5931	2.5172	3.0631	1.7521	1.7526

picture of n-propyl benzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.160	C1	C2	H11	119.789
C1	C6	C5	118.293	C1	C6	C7	120.847
C2	C1	C6	120.960	C2	C1	H10	119.562
C2	C3	C4	119.468	C2	C3	H12	120.266
C3	C2	H11	120.051	C3	C4	C5	120.160
C3	C4	H13	120.051	C4	C3	H12	120.266
C4	C5	C6	120.960	C4	C5	H14	119.562
C5	C4	H13	119.789	C5	C6	C7	120.847
C6	C1	H10	119.478	C6	C5	H14	119.478
C6	C7	C8	113.028	C6	C7	H15	109.535
C6	C7	H16	109.535	C7	C8	C9	112.641
C7	C8	H17	109.090	C7	C8	H18	109.090
C8	C7	H15	109.038	C8	C7	H16	109.038
C8	C9	H19	111.194	C8	C9	H20	111.187
C8	C9	H21	111.187	C9	C8	H17	109.763
C9	C8	H18	109.763	H15	C7	H16	106.453
H17	C8	H18	106.290	H19	C9	H20	107.711
H19	C9	H21	107.711	H20	C9	H21	107.678

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	C	-0.192
3	C	-0.205
4	C	-0.192
5	C	-0.212
6	C	-0.001
7	C	-0.323
8	C	-0.288
9	C	-0.455
10	H	0.196
11	H	0.197
12	H	0.197
13	H	0.197
14	H	0.196
15	H	0.163
16	H	0.163
17	H	0.158
18	H	0.158
19	H	0.155
20	H	0.149
21	H	0.149

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.111	0.286	0.000	0.307
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.087	-0.070	0.000
y	-0.070	-52.758	0.000
z	0.000	0.000	-51.916

Traceless
	x	y	z
x	-7.750	-0.070	0.000
y	-0.070	3.243	0.000
z	0.000	0.000	4.507

Polar
3z²-r²	9.014
x²-y²	-7.328
xy	-0.070
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.165	-0.801	0.000
y	-0.801	16.591	0.000
z	0.000	0.000	13.444

<r²> (average value of r²) Å²

<r²>	438.663
(<r²>)^1/2	20.944

All results from a given calculation for C₉H₁₂ (n-propyl benzene)

using model chemistry: HF/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C9H12 (n-propyl benzene)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₉H₁₂ (n-propyl benzene)